Fig. 2: Comparison of uncorrelated and correlated approaches.
From: Atomistic simulations of out-of-equilibrium quantum nuclear dynamics
The panels in the upper row compare the Nc → ∞ solution to the TD-SCHA equations (blue line) with the finite sampling solution using uncorrelated displacement (red line). The lower row of panels compares the exact solution to the TD-SCHA equation with the numerical solution using correlated sampling (yellow line). The quantities represented are (moving from left to right) the position R, position-position correlation A, average force \(\left\langle f\right\rangle\), and average curvature \(\left\langle {\partial }^{2}V\right\rangle\). For both the calculations with correlated and uncorrelated displacements, we employed Nc = 100 and a time-step of 1 fs.
